CID 135432176

19962-37-9

Structural Information

Molecular Formula
C7H7N5O2
SMILES
CC(=O)NC1=NC2=C(C(=O)N1)NC=N2
InChI
InChI=1S/C7H7N5O2/c1-3(13)10-7-11-5-4(6(14)12-7)8-2-9-5/h2H,1H3,(H3,8,9,10,11,12,13,14)
InChIKey
MXSMRDDXWJSGMC-UHFFFAOYSA-N
Compound name
N-(6-oxo-1,7-dihydropurin-2-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

580
Patents

193.05997 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.067246 138.3
[M+Na]+ 216.049188 149.4
[M-H]- 192.052694 136.3
[M+NH4]+ 211.093793 153.8
[M+K]+ 232.023128 145.0
[M+H-H2O]+ 176.057230 130.5
[M+HCOO]- 238.058171 158.1
[M+CH3COO]- 252.073821 178.8
[M+Na-2H]- 214.034636 145.9
[M]+ 193.05942142 137.7
[M]- 193.06051858 137.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe